(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C33H31NO6S — CID 69205451

About (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 69205451) has the molecular formula C33H31NO6S and a molecular weight of 569.68 g/mol. Its IUPAC name is (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 69205451
• Molecular Formula: C33H31NO6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.19
• IUPAC Name: (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CS(=O)Cc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
• InChI: InChI=1S/C33H31NO6S/c1-33(2,3)40-32(37)34-28(31(35)36)20-41(38)19-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25-8-6-9-27-26-7-4-5-10-29(26)39-30(25)27/h4-18,28H,19-20H2,1-3H3,(H,34,37)(H,35,36)/t28-,41?/m0/s1
• InChIKey: LQJIUKYZQARNQX-GPXQZTSVSA-N
• XLogP: 7.15
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 69205451) is (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CS(=O)Cc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O.

What is the InChIKey of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is LQJIUKYZQARNQX-GPXQZTSVSA-N. The full InChI is InChI=1S/C33H31NO6S/c1-33(2,3)40-32(37)34-28(31(35)36)20-41(38)19-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25-8-6-9-27-26-7-4-5-10-29(26)39-30(25)27/h4-18,28H,19-20H2,1-3H3,(H,34,37)(H,35,36)/t28-,41?/m0/s1.

What are the key properties of (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 569.68 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 69205451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).